Basic information
- CAS
149-16-6- Standard SMILES
CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1- InChIKey
HQFWVSGBVLEQGA-UHFFFAOYSA-N- Molecular formula
- C18H30N2O2
- Average molar mass
- 306.4 g/mol
- Monoisotopic mass
- 306.2307282
Overview
4-aminobenzoic acid 3-(dibutylamino)propyl ester is a benzoate ester.
Names & identifiers
- Preferred name
- Butacaine
- IUPAC
- 3-(dibutylamino)propyl 4-aminobenzoate
- English name
- BUTACAINE
- Molecular formula
- C18H30N2O2
- Molecular weight
- 306.44
Names & synonyms
butacaine149-16-63-(Dibutylamino)propyl 4-aminobenzoateButacainaButacainum1-Propanol, 3-(dibutylamino)-, 4-aminobenzoate (ester)DTXSID3045300Z84S23CGJJNSC-758632DTXCID10253003-(DIBUTYLAMINO)-1-PROPANOL P-AMINOBENZOATE (ESTER)butocain
Show more names
ButynPHENBUTACAINEDibutylaminopropyl-p-aminobenzoate3-dibutylaminopropylp-aminobenzoate3-(dibutylamino)propyl 4-azanylbenzoate3-(dibutylamino)-1-propanolp-aminobenzoate
RefChem:570541205-734-7p-AminobenzoyldibutylaminopropanolButelline3-(Dibutylamino)-1-propanol p-aminobenzoate3-Dibutylaminopropyl p-aminobenzoate3-(p-Aminobenzoxy)-1-di-n-butylaminopropaneMLS000028619
Database identifiers
- CAS
149-16-6- PubChem CID
- 2480
- DTXSID
DTXSID3045300- ChEMBL
CHEMBL129529
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 55.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 12
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 281
Experimental & physicochemical properties
Solubility>46 [ug/mL] (The mean of the results at pH 7.4)
Human DrugsPharmaceuticals
Collision Cross Section
177.94 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
179 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 25 °C · 25°C
- Boiling point
- 0.11 · bp0.11 178-182°
- Density
- 1.0593 · 1.0593 (rough estimate)
- refractive index
- 1.57 · 1.5700 (estimate)
- storage temp.
- 20 °C · −20°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 8.96 · pKa 8.96 (Uncertain)
- form
- Solid
- color
- White to Pale Orange
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- rtecs
- UB0875000
- ridadr
- 3249
- hazard_class
- 6.1(b)
- packing_group
- III
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Drugs that block nerve conduction when applied locally to nerve tissue in appropriate concentrations. They act on any part of the nervous system and on every type of nerve fiber. In contact with a nerve trunk, these anesthetics can cause both sensory and motor paralysis in the innervated area. Their action is completely reversible. (From Gilman AG, et. al., Goodman and Gilman's The Pharmacological Basis of Therapeutics, 8th ed) Nearly all local anesthetics act by reducing the tendency of voltage-dependent sodium channels to activate.
Uses & manufacturing
Use ClassificationPharmaceuticals
Applications
Usesradioopaque agent
UsesButacaine is an human glutathione transferase P1-1 (GST P1-1).
Upstream & downstream products
Upstream raw materials
Suppliers27 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
Aladdin Scientific
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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